[HTML][HTML] Quantum chemical studies on molecular structure, AIM, ELF, RDG and antiviral activities of hybrid hydroxychloroquine in the treatment of COVID-19 …
O Noureddine, N Issaoui, M Medimagh… - Journal of King Saud …, 2021 - Elsevier
Abstract Structure− activity relationships for hydroxychloroquine compound and its
derivatives resulted in a potent antiviral activity. Where hydroxychloroquine derivatives …
derivatives resulted in a potent antiviral activity. Where hydroxychloroquine derivatives …
Synthesis, X-ray structure, vibrational spectroscopy, DFT, biological evaluation and molecular docking studies of (E)-N'-(4-(dimethylamino) benzylidene)-5-methyl-1H …
Abstract New crystal,(E)-N'-(4-(dimethylamino) benzylidene)-5-methyl-1H-pyrazole-3-
carbohydrazide (3) has been synthesized and characterized by FT-IR, NMR, ESI-MS and …
carbohydrazide (3) has been synthesized and characterized by FT-IR, NMR, ESI-MS and …
Insight into non-covalent interactions in a tetrachlorocadmate salt with promising NLO properties: experimental and computational analysis
This paper deals with the crystal structure of the new non-centrosymmetric organic-inorganic
hybrid material,(C 6 H 14 N) 2 [CdCl 4]. Single crystal X-ray diffraction analysis shows that …
hybrid material,(C 6 H 14 N) 2 [CdCl 4]. Single crystal X-ray diffraction analysis shows that …
[HTML][HTML] DFT and molecular docking study of chloroquine derivatives as antiviral to coronavirus COVID-19
The recently emerged COVID-19 virus caused hundreds of thousands of deaths and
instigated a widespread fear, threatening the world's most advanced health security. In …
instigated a widespread fear, threatening the world's most advanced health security. In …
Synthesis, vibrational analysis, molecular property investigation, and molecular docking of new benzenesulphonamide-based carboxamide derivatives against …
Zinc chloride mediated synthesis, density functional theory (DFT) studies and molecular
docking of new carboxamide derivatives containing sulphonamide functionality is reported …
docking of new carboxamide derivatives containing sulphonamide functionality is reported …
Synthesis, structural, molecular docking and spectroscopic studies of (E)-N'-(4-methoxybenzylidene)-5-methyl-1H-pyrazole-3-carbohydrazide
Abstract (E)-N'-4-methoxybenzylidene-5-methyl-1H-pyrazole-3-carbohydrazide (E-MBPC)
has been synthesized and characterized by FT-IR, 1 H & 13 C NMR and ESI-MS …
has been synthesized and characterized by FT-IR, 1 H & 13 C NMR and ESI-MS …
Evaluation of electronic and biological interactions between N-[4-(Ethylsulfamoyl) phenyl] acetamide and some polar liquids (IEFPCM solvation model) with Fukui …
The structural parameter, electron behaviour, wave function, and biological properties of N-
[4-(Ethylsulfamoyl) phenyl] acetamide are investigated using the Gaussian 16 W DFT tool. In …
[4-(Ethylsulfamoyl) phenyl] acetamide are investigated using the Gaussian 16 W DFT tool. In …
5-((1H-imidazol-1-yl) methyl) quinolin-8-ol as potential antiviral SARS-CoV-2 candidate: Synthesis, crystal structure, Hirshfeld surface analysis, DFT and molecular …
A potential new drug to treat SARS-CoV-2 infections and chloroquine analogue, 5-((1H-
imidazol-1-yl) methyl) quinolin-8-ol (DD1) has been here synthesized and characterized by …
imidazol-1-yl) methyl) quinolin-8-ol (DD1) has been here synthesized and characterized by …
Therapeutic Potential of B12N12-X (X = Au, Os, and Pt) Nanostructured as Effective Fluorouracil (5Fu) Drug Delivery Materials
In view of the research-substantiated comparative efficiency of nontoxic and bioavailable
nanomaterials synergic with human systems for drug delivery, this work was aimed at …
nanomaterials synergic with human systems for drug delivery, this work was aimed at …
[HTML][HTML] Quantum chemical calculations, spectroscopic properties and molecular docking studies of a novel piperazine derivative
O Noureddine, N Issaoui, S Gatfaoui… - Journal of King Saud …, 2021 - Elsevier
This work is devoted to investigating the molecular geometry, biological activities, electronic
and vibrational characteristics of 1-phenylpiperazin-1, 4-diium nitrate monohydrate (1PPNO …
and vibrational characteristics of 1-phenylpiperazin-1, 4-diium nitrate monohydrate (1PPNO …